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BioLiP

PDB CCD ID: G9W
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N O2
InChI: InChI=1S/C16H19NO2/c1-9(2)14-7-13-12(8-19-14)15-10(3)5-4-6-11(15)16(18)17-13/h4-6,9,14H,7-8H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKey: IJUFQFXULPPVLY-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc2c1C3=C(CC(OC3)C(C)C)NC2=O
OpenEye OEToolkits 1.7.6Cc1cccc2c1C3=C(C[C@@H](OC3)C(C)C)NC2=O
ACDLabs 12.01O=C2c1c(c(ccc1)C)C3=C(N2)CC(OC3)C(C)C
CACTVS 3.370CC(C)[CH]1CC2=C(CO1)c3c(C)cccc3C(=O)N2
CACTVS 3.370CC(C)[C@H]1CC2=C(CO1)c3c(C)cccc3C(=O)N2
Name:(3R)-10-methyl-3-(propan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
ZINC: ZINC000210419930
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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